GENERAL INFO

Title: 000186707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 3 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -818.056202993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9815 0.0248 0.0613 3.9820

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1407 -115.7578 -106.1842 -0.0842 -0.2711 -1.9926

JOB |

Energies

Energy Value Units
SCF Done: -818.056163952 Eh
Zero-point correction 0.264428 Eh
Thermal correction to Energy 0.279462 Eh
Thermal correction to Enthalpy 0.280406 Eh
Thermal correction to Gibbs Free Energy 0.221207 Eh
Sum of electronic and zero-point Energies -817.791736 Eh
Sum of electronic and thermal Energies -817.776702 Eh
Sum of electronic and thermal Enthalpies -817.775758 Eh
Sum of electronic and thermal Free Energies -817.834957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9813 -0.0209 0.0598 3.9818

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7968 -115.5137 -106.4280 -0.0755 0.3003 2.5000

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